2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

C23H24BrF3O3 — CID 69022403

IUPAC2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(Br)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H24BrF3O3/c1-13(2)9-19(22(28)29)16-10-18(15-5-7-17(8-6-15)23(25,26)27)21(20(24)11-16)30-12-14-3-4-14/h5-8,10-11,13-14,19H,3-4,9,12H2,1-2H3,(H,28,29)
InChIKeyIJKHEYSUIYMJMO-UHFFFAOYSA-N
MW485.34 g/mol
LogP7.14
Rot. Bonds8

About 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid

2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (PubChem CID 69022403) has the molecular formula C23H24BrF3O3 and a molecular weight of 485.34 g/mol. Its IUPAC name is 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.

Molecular Properties

Compound Name2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
PubChem CID69022403
Molecular FormulaC23H24BrF3O3
Molecular Weight485.34 g/mol
Exact Mass484.09
IUPAC Name2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
SMILESCC(C)CC(C(=O)O)c1cc(Br)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1
InChIInChI=1S/C23H24BrF3O3/c1-13(2)9-19(22(28)29)16-10-18(15-5-7-17(8-6-15)23(25,26)27)21(20(24)11-16)30-12-14-3-4-14/h5-8,10-11,13-14,19H,3-4,9,12H2,1-2H3,(H,28,29)
InChIKeyIJKHEYSUIYMJMO-UHFFFAOYSA-N
XLogP7.14
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.34
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-{3,5-Dibromo-4-[(3-methylphenyl)methoxy]phenyl}propanoic acid
CID 10113366
3-{3,5-Dibromo-4-[(4-methylphenyl)methoxy]phenyl}propanoic acid
CID 10137392
3-{3,5-Dibromo-4-[(2-methylphenyl)methoxy]phenyl}propanoic acid
CID 23648093
3-(3,5-Dibromo-4-{[3-(trifluoromethyl)phenyl]methoxy}phenyl)propanoic acid
CID 23648094
2-[4-(Cyclopropylmethoxy)-3-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid
CID 58150570
2-(5-Cyano-6-(cyclopropylmethoxy)-4'-(trifluoromethyl)biphenyl-3-yl)-4-methylpentanoic acid
CID 68733423
3-[4-[(2-Bromophenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137636733
3-[4-[(2-Bromo-5-methylphenyl)methoxy]-3-methylphenyl]propanoic acid
CID 137646553
3-[4-[(2-Bromo-5-fluorophenoxy)methyl]phenyl]propanoic acid
CID 162645828
2-[4-[4-Ethoxy-3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177379478
2-[4-[4-Propan-2-yloxy-3-(trifluoromethyl)phenyl]phenyl]acetic acid
CID 177379479
Ethyl 2-(4-(benzyloxy)-3-bromophenyl)acetate
CID 18620085

Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The IUPAC name of 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid (CID 69022403) is 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid.
What is the SMILES notation for 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The canonical SMILES for 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is CC(C)CC(C(=O)O)c1cc(Br)c(OCC2CC2)c(-c2ccc(C(F)(F)F)cc2)c1.
What is the InChIKey of 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
The InChIKey is IJKHEYSUIYMJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrF3O3/c1-13(2)9-19(22(28)29)16-10-18(15-5-7-17(8-6-15)23(25,26)27)21(20(24)11-16)30-12-14-3-4-14/h5-8,10-11,13-14,19H,3-4,9,12H2,1-2H3,(H,28,29).
What are the key properties of 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid?
2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid has a molecular weight of 485.34 g/mol, XLogP of 7.14, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-4-(cyclopropylmethoxy)-5-[4-(trifluoromethyl)phenyl]phenyl]-4-methylpentanoic acid is sourced from PubChem (CID 69022403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).